Protein–Protein Binding Free Energy Predictions with the MM/PBSA Approach Complemented with the Gaussian-Based Method for Entropy Estimation

[Image: see text] Here, we present a Gaussian-based method for estimation of protein–protein binding entropy to augment the molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) method for computational prediction of binding free energy (ΔG). The method is termed f5-MM/PBSA/E, where “E” stand...

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Detalles Bibliográficos
Autores principales: Panday, Shailesh Kumar, Alexov, Emil
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8991903/
https://www.ncbi.nlm.nih.gov/pubmed/35415339
http://dx.doi.org/10.1021/acsomega.1c07037

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8991903/
https://www.ncbi.nlm.nih.gov/pubmed/35415339
http://dx.doi.org/10.1021/acsomega.1c07037

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